MMsINC Database Search


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MMsINC code: MMs02906778

Type: Neutral
Formula: C₂₅H₃₄O₃

SMILES:

O(C(=O)CCCOc1cc(C)c(cc1)C(C)C)c1ccc(cc1C(C)(C)C)C

InChI:

InChI=1/C25H34O3/c1-17(2)21-12-11-20(16-19(21)4)27-14-8-9-24(26)28-23-13-10-18(3)15-22(23)25(5,6)7/h10-13,15-17H,8-9,14H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.494 kcal/mol

Physical Properties
Molecular Weight: 382.544 g/mol	logS: -7.81778	SlogP: 6.48894	Reactive groups: 0

Topological Properties
Globularity: 0.0426251	Sterimol/B1: 2.71466	Sterimol/B2: 3.95157	Sterimol/B3: 4.0638
Sterimol/B4: 6.92924	Sterimol/L: 21.4688

Surface and Volume Properties
Accessible surface: 724.288	Positive charged surface: 480.144	Negative charged surface: 244.145	Volume: 409.875
Hydrophobic surface: 614.427	Hydrophilic surface: 109.861

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.